PC-Compounds ::= {
  {
    id {
      id cid 751
    },
    atoms {
      aid {
        1,
        2,
        3,
        4,
        5,
        6,
        7,
        8,
        9,
        10,
        11,
        12
      },
      element {
        o,
        o,
        o,
        c,
        c,
        c,
        h,
        h,
        h,
        h,
        h,
        h
      }
    },
    bonds {
      aid1 {
        1,
        1,
        2,
        2,
        3,
        4,
        4,
        4,
        5,
        5,
        6
      },
      aid2 {
        4,
        11,
        5,
        12,
        6,
        5,
        6,
        7,
        8,
        9,
        10
      },
      order {
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single
      }
    },
    stereo {
      tetrahedral {
        center 4,
        above 1,
        top 5,
        bottom 6,
        below 7,
        parity any,
        type tetrahedral
      }
    },
    coords {
      {
        type {
          threed,
          computed,
          units-angstroms
        },
        aid {
          1,
          2,
          3,
          4,
          5,
          6,
          7,
          8,
          9,
          10,
          11,
          12
        },
        conformers {
          {
            x {
              { -7091, 10, -4 },
              { 20735, 10, -4 },
              { -19191, 10, -4 },
              { 299, 10, -4 },
              { 13224, 10, -4 },
              { -7976, 10, -4 },
              { 2236, 10, -4 },
              { 11225, 10, -4 },
              { 19269, 10, -4 },
              { -338, 10, -3 },
              { -8275, 10, -4 },
              { 227, 10, -2 }
            },
            y {
              { 15701, 10, -4 },
              { -7647, 10, -4 },
              { -8174, 10, -4 },
              { 4521, 10, -4 },
              { 3612, 10, -4 },
              { -8014, 10, -4 },
              { 5586, 10, -4 },
              { 2469, 10, -4 },
              { 12662, 10, -4 },
              { -17367, 10, -4 },
              { 14861, 10, -4 },
              { -6413, 10, -4 }
            },
            z {
              { 377, 10, -4 },
              { -526, 10, -4 },
              { 2757, 10, -4 },
              { -4173, 10, -4 },
              { 3784, 10, -4 },
              { -2219, 10, -4 },
              { -14892, 10, -4 },
              { 14496, 10, -4 },
              { 2566, 10, -4 },
              { -5855, 10, -4 },
              { 9994, 10, -4 },
              { -9969, 10, -4 }
            },
            data {
              {
                urn {
                  label "Conformer",
                  name "ID",
                  datatype uint64,
                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2009.12.11"
                },
                value sval "000002EF00000002"
              },
              {
                urn {
                  label "Energy",
                  name "MMFF94 NoEstat",
                  datatype double,
                  version "1.6.0",
                  software "Szybki",
                  source "openeye.com",
                  release "2012.01.18"
                },
                value fval { 18918, 10, -4 }
              },
              {
                urn {
                  label "Feature",
                  name "Self Overlap",
                  datatype double,
                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2012.01.18"
                },
                value fval { 25379, 10, -3 }
              },
              {
                urn {
                  label "Fingerprint",
                  name "Shape",
                  datatype stringlist,
                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2012.11.26"
                },
                value slist {
                  "139733 1 10015597115613611454",
                  "16714656 1 18337677425113237294",
                  "20096714 4 17979910506453522212",
                  "21040471 1 17905885873160055380",
                  "24536 1 18265594551240754868",
                  "29004967 10 18190460652179673162",
                  "5943 1 11115967715426865757"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "1.8.1",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.01.18"
                },
                value fvec {
                  { 10587, 10, -2 },
                  { 221, 10, -2 },
                  { 127, 10, -2 },
                  { 65, 10, -2 },
                  { 3, 10, -1 },
                  { 38, 10, -2 },
                  { -2, 10, -2 },
                  { -8, 10, -1 },
                  { 24, 10, -2 },
                  { -2, 10, -1 },
                  { 0, 10, 0 },
                  { 1, 10, -2 },
                  { 0, 10, 0 },
                  { 8, 10, -2 }
                }
              },
              {
                urn {
                  label "Shape",
                  name "Self Overlap",
                  datatype double,
                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2012.01.18"
                },
                value fval { 189884, 10, -3 }
              },
              {
                urn {
                  label "Shape",
                  name "Volume",
                  datatype double,
                  version "1.8.1",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.01.18"
                },
                value fval { 681, 10, -1 }
              }
            }
          }
        },
        data {
          {
            urn {
              label "Conformer",
              name "RMSD",
              datatype double,
              release "2009.12.11"
            },
            value fval { 4, 10, -1 }
          },
          {
            urn {
              label "Diverse Conformer",
              name "ID List",
              datatype uintvec,
              release "2010.05.05"
            },
            value ivec {
              2,
              6,
              5,
              4,
              3,
              1
            }
          }
        }
      }
    },
    props {
      {
        urn {
          label "Charge",
          name "MMFF94 Partial",
          datatype stringlist,
          version "1.9.0",
          software "OEChem",
          source "openeye.com",
          release "2012.11.26"
        },
        value slist {
          "9",
          "1 -0.68",
          "10 0.06",
          "11 0.4",
          "12 0.4",
          "2 -0.68",
          "3 -0.57",
          "4 0.34",
          "5 0.28",
          "6 0.45"
        }
      },
      {
        urn {
          label "Count",
          name "Effective Rotor",
          datatype double,
          version "1.7.6",
          software "OEChem",
          source "ncbi.nlm.nih.gov",
          release "2012.01.18"
        },
        value fval { 2, 10, 0 }
      },
      {
        urn {
          label "Features",
          name "Pharmacophore",
          datatype stringlist,
          parameters "ImplicitMillsDean merged",
          version "1.8.3",
          software "OEShape",
          source "openeye.com",
          release "2012.11.26"
        },
        value slist {
          "5",
          "1 1 acceptor",
          "1 1 donor",
          "1 2 acceptor",
          "1 2 donor",
          "1 3 acceptor"
        }
      }
    },
    count {
      heavy-atom 6,
      atom-chiral 1,
      atom-chiral-def 0,
      atom-chiral-undef 1,
      bond-chiral 0,
      bond-chiral-def 0,
      bond-chiral-undef 0,
      isotope-atom 0,
      covalent-unit 1,
      tautomers 3
    }
  }
}